11-benzyl-N-(5-methyl-3-pyridinyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide

C28H32N4O3 — CID 110070444

IUPAC11-benzyl-N-(5-methyl-3-pyridinyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
SMILESCc1cncc(NC(=O)c2cccc3c2CN(Cc2ccccc2)CC(=O)NCCCCCO3)c1
InChIInChI=1S/C28H32N4O3/c1-21-15-23(17-29-16-21)31-28(34)24-11-8-12-26-25(24)19-32(18-22-9-4-2-5-10-22)20-27(33)30-13-6-3-7-14-35-26/h2,4-5,8-12,15-17H,3,6-7,13-14,18-20H2,1H3,(H,30,33)(H,31,34)
InChIKeyVUHDYMALISEXAC-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.32
Rot. Bonds4

About 11-benzyl-N-(5-methyl-3-pyridinyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide

11-benzyl-N-(5-methyl-3-pyridinyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide (PubChem CID 110070444) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 11-benzyl-N-(5-methyl-3-pyridinyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide.

Molecular Properties

Compound Name11-benzyl-N-(5-methyl-3-pyridinyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
PubChem CID110070444
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name11-benzyl-N-(5-methyl-3-pyridinyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
SMILESCc1cncc(NC(=O)c2cccc3c2CN(Cc2ccccc2)CC(=O)NCCCCCO3)c1
InChIInChI=1S/C28H32N4O3/c1-21-15-23(17-29-16-21)31-28(34)24-11-8-12-26-25(24)19-32(18-22-9-4-2-5-10-22)20-27(33)30-13-6-3-7-14-35-26/h2,4-5,8-12,15-17H,3,6-7,13-14,18-20H2,1H3,(H,30,33)(H,31,34)
InChIKeyVUHDYMALISEXAC-UHFFFAOYSA-N
XLogP4.32
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-benzyl-N-(5-methyl-3-pyridinyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide with MolForge

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Related Compounds

11-benzyl-9-oxo-N-(pyridin-4-ylmethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
CID 110067344
3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(5-methyl-3-pyridinyl)propanamide
CID 110070400
11-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
CID 110070433
11-benzyl-N-(oxan-4-ylmethyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
CID 110067348
N,11-bis(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
CID 133073724
11-benzyl-9-oxo-N-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide
CID 110067549
2-[11-[(4-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid
CID 110069659
N-(2-hydroxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
CID 133073797
N-(2-methoxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
CID 133073703
2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 175657350
11-[(2-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid
CID 110069582
11-(3-methylbutyl)-9-oxo-N-[(4-pyridin-3-yloxyphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
CID 110066964

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-N-(5-methyl-3-pyridinyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The IUPAC name of 11-benzyl-N-(5-methyl-3-pyridinyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide (CID 110070444) is 11-benzyl-N-(5-methyl-3-pyridinyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide.
What is the SMILES notation for 11-benzyl-N-(5-methyl-3-pyridinyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The canonical SMILES for 11-benzyl-N-(5-methyl-3-pyridinyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide is Cc1cncc(NC(=O)c2cccc3c2CN(Cc2ccccc2)CC(=O)NCCCCCO3)c1.
What is the InChIKey of 11-benzyl-N-(5-methyl-3-pyridinyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The InChIKey is VUHDYMALISEXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-21-15-23(17-29-16-21)31-28(34)24-11-8-12-26-25(24)19-32(18-22-9-4-2-5-10-22)20-27(33)30-13-6-3-7-14-35-26/h2,4-5,8-12,15-17H,3,6-7,13-14,18-20H2,1H3,(H,30,33)(H,31,34).
What are the key properties of 11-benzyl-N-(5-methyl-3-pyridinyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
11-benzyl-N-(5-methyl-3-pyridinyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-N-(5-methyl-3-pyridinyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide is sourced from PubChem (CID 110070444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).